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BioLiP

PDB CCD ID: MBS
Number of entries in BioLiP: 1
Chemical formula: C20 H21 N O6 S
InChI: InChI=1S/C20H21NO6S/c1-26-14-4-3-5-19(20(22)23)21-28(24,25)18-12-8-16(9-13-18)15-6-10-17(27-2)11-7-15/h6-13,19,21H,5,14H2,1-2H3,(H,22,23)/t19-/m1/s1
InChIKey: QJKGJGURDPRKGW-LJQANCHMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COCC#CC[C@@H](N[S](=O)(=O)c1ccc(cc1)c2ccc(OC)cc2)C(O)=O
CACTVS 3.341COCC#CC[CH](N[S](=O)(=O)c1ccc(cc1)c2ccc(OC)cc2)C(O)=O
OpenEye OEToolkits 1.5.0COCC#CC[C@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)OC
OpenEye OEToolkits 1.5.0COCC#CCC(C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)OC
ACDLabs 10.04O=C(O)C(NS(=O)(=O)c2ccc(c1ccc(OC)cc1)cc2)CC#CCOC
Name:R-2-{[4'-METHOXY-(1,1'-BIPHENYL)-4-YL]-SULFONYL}-AMINO-6-METHOXY-HEX-4-YNOIC ACID
DrugBank: DB04416
ZINC: ZINC000003581255
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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